ChemSpider 2D Image | 4-Chloro-5-methyl-1H-imidazole | C4H5ClN2

4-Chloro-5-methyl-1H-imidazole

  • Molecular FormulaC4H5ClN2
  • Average mass116.549 Da
  • Monoisotopic mass116.014130 Da
  • ChemSpider ID277012

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Imidazole, 4-chloro-5-methyl- [ACD/Index Name]
289-259-0 [EINECS]
4-Chlor-5-methyl-1H-imidazol [German] [ACD/IUPAC Name]
4-Chloro-5-methyl-1H-imidazole [ACD/IUPAC Name]
4-Chloro-5-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
5-chloro-4-methyl-1H-Imidazole
86604-94-6 [RN]
??4-chloro-5-methyl-1h-imidazole
1704063-83-1 [RN]
CC1=C(Cl)NC=N1
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 301.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±3.0 kJ/mol
    Flash Point: 164.5±7.9 °C
    Index of Refraction: 1.552
    Molar Refractivity: 28.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.51
    ACD/KOC (pH 5.5): 58.46
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 4.06
    ACD/KOC (pH 7.4): 94.68
    Polar Surface Area: 29 Å2
    Polarizability: 11.3±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 89.2±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00195  (Modified Grain method)
    Subcooled liquid VP: 0.00455 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8835
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3979.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.385E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -3.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5643
   Biowin2 (Non-Linear Model)     :   0.4788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4213
   Biowin6 (MITI Non-Linear Model):   0.3473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0334
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.607 Pa (0.00455 mm Hg)
  Log Koa (Koawin est  ): 5.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-006 
       Octanol/air (Koa) model:  3.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000179 
       Mackay model           :  0.000395 
       Octanol/air (Koa) model:  2.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0209 E-12 cm3/molecule-sec
      Half-Life =     0.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.04
      Log Koc:  1.416 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.263 (BCF = 1.832)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        207  hours   (8.625 days)
    Half-Life from Model Lake :       2349  hours   (97.86 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            19.7         1000       
   Water     45.8            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 619 hr

    Click to predict properties on the Chemicalize site


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